3-(3,4-difluorophenyl)-5-(3,5-dimethoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 447574
• 分子式: C21H18F2N2O4
• 平均质量: 400.3754264
• 单一同位素质量: 400.12346351
• SMILES: c12c(noc2CCN(C(=O)c2cc(cc(c2)OC)OC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H18F2N2O4/c1-27-14-7-13(8-15(10-14)28-2)21(26)25-6-5-19-16(11-25)20(24-29-19)12-3-4-17(22)18(23)9-12/h3-4,7-10H,5-6,11H2,1-2H3
• InChIKey: IFPYTAVYTGYMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(3,5-dimethoxybenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(3,5-dimethoxybenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(3,5-dimethoxybenzoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0945816
• LogD (pH = 7.4): 3.0945818
• Log P: 3.0945818
• 摩尔折射率: 102.4053 cm^3
• 极化性: 38.91057 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.71
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2